Research workbench
Thermocrispum municipale cyclohexanone monooxygenase bound to hexanoic acid
Analyse Thermocrispum municipale cyclohexanone monooxygenase bound to hexanoic acid in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6GQI
- Type
- protein
- Length
- 1,058 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cyclohexanone monooxygenase from thermocrispum municipale
- EC
- 1.14.13.22
- UniProt
- A0A1L1QK40
- Ligands
- 6NA, FAD, NAP
- Pockets
- 8 · best druggability 0.86
Structure
x-ray diffraction · 1 distinct chain · 37% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Cyclohexanone monooxygenase from thermocrispum municipale (EC 1.14.13.22) | protein | 529 | 37% helix, 20% strand | A0A1L1QK40 |
Ligands and binding sites
- 6NA · Hexanoic acid · ligand · 3 copies · chains A, B
- FAD · Flavin-adenine dinucleotide · ligand · 2 copies · chains A, B
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- ACT · Acetate ion · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1153 | 0.86 | 0.87 | 101 | FAD, NAP, 6NA |
| 2 | 884 | 0.86 | 0.88 | 88 | FAD, NAP, 6NA |
| 3 | 220 | 0.62 | 0.82 | 52 | empty |
| 4 | 170 | 0.61 | 0.83 | 29 | 6NA |
| 5 | 159 | 0.59 | 0.82 | 28 | empty |
Interfaces
1 interface between chains.
- A–B · 1007 Ų buried · 12 hydrogen bonds · protein-protein
Compared structures
- 6GQI · Thermocrispum municipale cyclohexa monooxygenase bound to hexanoic acid · the same entry in another collection · chain A against A, TM-score 1.00
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt A0A1L1QK40
- Elsewhere: RCSB PDB 6GQI · PDBe 6GQI · UniProt A0A1L1QK40
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